5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide

C26H31N5OS — CID 6412665

About 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide

5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide (PubChem CID 6412665) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide.

Molecular Properties

• Compound Name: 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
• PubChem CID: 6412665
• Molecular Formula: C26H31N5OS
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.22
• IUPAC Name: 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
• SMILES: CCCCCNC(=O)CCCCSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
• InChI: InChI=1S/C26H31N5OS/c1-2-3-10-17-27-23(32)16-9-11-18-33-26-28-25-24(29-30-26)21-14-7-8-15-22(21)31(25)19-20-12-5-4-6-13-20/h4-8,12-15H,2-3,9-11,16-19H2,1H3,(H,27,32)
• InChIKey: SZZRERIPGOJKJA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide?

The IUPAC name of 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide (CID 6412665) is 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide.

What is the SMILES notation for 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide?

The canonical SMILES for 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide is CCCCCNC(=O)CCCCSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1.

What is the InChIKey of 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide?

The InChIKey is SZZRERIPGOJKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-2-3-10-17-27-23(32)16-9-11-18-33-26-28-25-24(29-30-26)21-14-7-8-15-22(21)31(25)19-20-12-5-4-6-13-20/h4-8,12-15H,2-3,9-11,16-19H2,1H3,(H,27,32).

What are the key properties of 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide?

5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide has a molecular weight of 461.64 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide is sourced from PubChem (CID 6412665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).